8-bromo-3-methyl-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrobromide

• ChemBase ID: 119348
• Molecular Formular: C9H12Br2N4O2
• Molecular Mass: 368.02518
• Monoisotopic Mass: 365.93269964
• SMILES: c12c(c(=O)[nH]c(=O)n2C)n(c(n1)Br)C(C)C.Br
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n(C(C)C)c(n2)Br)C.Br
• InChI: InChI=1S/C9H11BrN4O2.BrH/c1-4(2)14-5-6(11-8(14)10)13(3)9(16)12-7(5)15;/h4H,1-3H3,(H,12,15,16);1H
• InChIKey: LJVFQKDPSZJUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-methyl-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrobromide
• IUPAC Traditional name: 8-bromo-7-isopropyl-3-methyl-1H-purine-2,6-dione hydrobromide
• Synonyms: 8-bromo-7-isopropyl-3-methyl-1H-purine-2,6(3H,7H)-dione hydrobromide

Database IDs

• PubChem SID: 162107806
• PubChem CID: 51051777

CALCULATED PROPERTIES

• Acid pKa: 9.218644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0680463
• LogD (pH = 7.4): 1.0616593
• Log P: 1.0681285
• Molar Refractivity: 61.7267 cm^3
• Polarizability: 22.794914 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr